[CP2K-user] [CP2K:18747] How can I found a example for BSE calculations?

Leili Rassouli rassouli.leili at gmail.com
Mon May 1 18:26:01 UTC 2023

Hi everyone,

I am attempting to perform GW/BSE calculations using cp2k 2022.1 and have 
been following the instructions provided in the CP2K manual at this link: 
GW.  (https://manual.cp2k.org/cp2k-2022_1-branch/CP2K_INPUT/FORCE_EVAL/DFT/XC/WF_CORRELATION/RI_RPA/GW.html). 

However, when attempting to add the BSE subsection to my input file, I 
noticed that nothing changes in the output file and no sections regarding 
BSE are printed. Additionally, when I added "BSE .TRUE." in the keywords, I 
received a CPASSERT error message stating "failed mp2 integrals.F:325".

Are there any available tests to help me check the input file in this 
version of CP2K? Or is it possible that BSE calculations are not yet 
available in CP2K 2022.1 or the latest version (2023)?

Thank you in advance for any help or guidance you can provide.
Lili Rassouli
On Monday, December 13, 2021 at 7:44:45 AM UTC-5 dylan chen wrote:

> Hi Juerg,
> Thank you for your reply! 
> Best,
> Dylan

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